Geometry & MOs

Info

ID:	86330
PubChem CID:	49884122
Reduced:	S2O4N5C28H29 (1)
Stoich.:	A2B4C5D28E29 (1)
Weight, g/mol:	510.193691
ΔH_f, kcal/mol:	-68.92
Dipole, Da:	8.22
IP(EA), eV:	-8.89(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 4-[[2-[[4-ethyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)NC2=C(C(=CS2)C3=CC=C(C=C3)C)C(=O)N)C4(COC5=CC=CC=C5O4)C

DOS

IR

Vibrations